2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol

C8H5ClN4O3 — CID 91679020

IUPAC2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol
SMILESO=[N+]([O-])c1cc(Cl)c(O)c(-n2cnnc2)c1
InChIInChI=1S/C8H5ClN4O3/c9-6-1-5(13(15)16)2-7(8(6)14)12-3-10-11-4-12/h1-4,14H
InChIKeyABQYZNFDDAADBP-UHFFFAOYSA-N
MW240.61 g/mol
LogP1.53
Rot. Bonds2

About 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol

2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol (PubChem CID 91679020) has the molecular formula C8H5ClN4O3 and a molecular weight of 240.61 g/mol. Its IUPAC name is 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol
PubChem CID91679020
Molecular FormulaC8H5ClN4O3
Molecular Weight240.61 g/mol
Exact Mass240.01
IUPAC Name2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol
SMILESO=[N+]([O-])c1cc(Cl)c(O)c(-n2cnnc2)c1
InChIInChI=1S/C8H5ClN4O3/c9-6-1-5(13(15)16)2-7(8(6)14)12-3-10-11-4-12/h1-4,14H
InChIKeyABQYZNFDDAADBP-UHFFFAOYSA-N
XLogP1.53
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol
CID 91679021
(1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98140438
(3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2188701
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
2-chloro-6-(2,2-dimethylpropylamino)-4-nitrophenol
CID 19983648
2-chloro-6-ethoxy-4-nitrophenol
CID 71327079
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
(2,3-dichloro-5-nitrophenyl)boronic acid
CID 164643631
1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
5-nitrobenzene-1,2,3-triol
CID 19910425
N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide
CID 19966612
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol (CID 91679020) is 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol is O=[N+]([O-])c1cc(Cl)c(O)c(-n2cnnc2)c1.
What is the InChIKey of 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol?
The InChIKey is ABQYZNFDDAADBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3/c9-6-1-5(13(15)16)2-7(8(6)14)12-3-10-11-4-12/h1-4,14H.
What are the key properties of 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol?
2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol has a molecular weight of 240.61 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 91679020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).